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root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.hpp

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 52 | Line 53
53
54		#include "integrators/Integrator.hpp"
55		#include "integrators/RotationAlgorithm.hpp"
56	+	#include "flucq/FluctuatingChargePropagator.hpp"
57		#include "constraints/Rattle.hpp"
58	<	namespace oopse {
58	>	#include "utils/ProgressBar.hpp"
59
60	+	namespace OpenMD {
61	+
62		/**
63		* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
64		* @brief  Velocity-Verlet Family Integrator
#	Line 63 | Line 67 | namespace oopse {
67		class VelocityVerletIntegrator : public Integrator {
68		public:
69		virtual ~VelocityVerletIntegrator();
66	–
67	–	void setRotationAlgorithm(RotationAlgorithm* algo) {
68	–	if (algo != rotAlgo && rotAlgo != NULL){
69	–	delete rotAlgo;
70	–	}
71	–
72	–	rotAlgo = algo;
73	–	}
70
71		protected:
72
73		VelocityVerletIntegrator(SimInfo* info);
78	–
74		virtual void doIntegrate();
80	–
75		virtual void initialize();
82	–
76		virtual void preStep();
84	–
77		virtual void integrateStep();
86	–
78		virtual void postStep();
88	–
79		virtual void finalize();
90	–
80		virtual void resetIntegrator() {}
81
82	<	RotationAlgorithm* rotAlgo;
83	<	Rattle* rattle;
84	<	double dt2;
85	<
86	<	double currSample;
87	<	double currStatus;
99	<	double currThermal;
100	<	double currReset;
82	>	RealType dt2;
83	>	RealType currSample;
84	>	RealType currStatus;
85	>	RealType currThermal;
86	>	RealType currReset;
87	>	RealType currRNEMD;
88
89		private:
90
91	<	virtual void calcForce(bool needPotential, bool needStress);
105	<
91	>	virtual void calcForce();
92		virtual void moveA() = 0;
93	<
94	<	virtual void moveB() = 0;
109	<
110	<	virtual double calcConservedQuantity() = 0;
111	<
93	>	virtual void moveB() = 0;
94	>	virtual RealType calcConservedQuantity() = 0;
95		virtual DumpWriter* createDumpWriter();
113	–
96		virtual StatWriter* createStatWriter();
115	–
116	–	virtual RestWriter* createRestWriter();
97
98	+	ProgressBar* progressBar;
99	+
100		};
101
102	<	} //end namespace oopse
102	>	} //end namespace OpenMD
103		#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (property svn:keywords):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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